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1-Boc-3-Cyanoazetidine

1-Boc-3-Cyanoazetidine structure

CAS No:
142253-54-1
Formula:
C9H14N2O2
Chemical Name:
1-Boc-3-Cyanoazetidine
Synonyms:
3-CYANO-1-BOC-AZETIDINE;3-CYANO-AZETIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER;1-N-BOC-3-CYANO-AZETIDINE;N-T-BOC-3-CYANOAZETIDINE;TERT-BUTYL 3-CYANOAZETIDINE-1-CARBOXYLATE;N-Boc-3-Cyanoazetidine;1-Boc-3-cyanoazetidine;1-Azetidinecarboxylic acid, 3-cyano-, 1,1-dimethylethyl ester
Categories:
Chemical Reagents > Organic Reagents

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1-Boc-3-Cyanoazetidine Basic Attributes

Molecular Weight：

182.22

Exact Mass：

182.105530

EC Number：

1592732-453-0

DSSTox ID：

DTXSID90442692

HScode：

2933990090

Characteristics

PSA：

53.3

XLogP3：

0.6

Density：

1.11±0.1 g/cm3(Predicted)

Melting Point：

68-71°C

Boiling Point：

290.2±33.0 °C(Predicted)

Flash Point：

129.3±25.4 °C

Refractive Index：

1.490

Safety Information

Packing level：

III

Hazard category：

6.1

Transport codes：

3439

wgk germany：

hazard class code：

20/21/22-36/37/38-52-36-22

safety instructions：

26-36/37/39-36/37-9

Marks：

Xi,Xn

Precautionary statement(s)：

P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (97.73%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1-Boc-3-Cyanoazetidine Use and Manufacturing

Methods of Manufacturing

Step 1To a 100 mL round bottom flask was added tert-butyl 3-iodoazetidine-1-carboxylate (6) (6.54 g, 0.0231 mol, 1 equiv.) and DMSO (25 mL). NaCN (2.3 g, 0.0462 mol, 2equiv.) was added to the solution in one portion and stirred at 130 oC for 6 h. The resulting mixture was cooledto rt, poured into water (200 mL), and extracted with diethyl ether (5 x 200 mL). The combined organicextracts were washed with brine (50 mL), dried over Na2SO4 and concentrated. The crude compound waspurified by flash chromatography (silica gel, 5–50percent EtOAc in hexanes) to give the desired product 22 (3.27 g, 78percent). Physical State: off-white solid (mp 78–80 oC); Rf = 0.40 (2:8 EtOAc/hexanes, vis. KMnO4); 1H NMR (500MHz, CDCl3): δ 4.23 – 4.11 (m, 4H), 3.38 (tt, J 8.9, 6.3 Hz, 1H), 1.43 (s, 9H); 13C NMR (126 MHz, CDCl3): δ 155.6, 119.6, 80.8, 52.6 (br, 2C), 28.4 (3C), 17.2.

Uses

Storage temperature 2-8℃

Computed Properties

Molecular Weight:182.22
XLogP3:0.6
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:182.105527694
Monoisotopic Mass:182.105527694
Topological Polar Surface Area:53.3
Heavy Atom Count:13
Complexity:253
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Toluene

Tetrahydrofuran

Sodium hydroxide

Formaldehyde

Acetonitrile

Hydrochloric acid

Ammonia

Thionyl chloride

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1-Boc-3-Cyanoazetidine

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CAS No.: 142253-54-1

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